4-bromo-1-(4-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol

C10H20Br2O4S — CID 54193459

IUPAC4-bromo-1-(4-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol
SMILESCC(CCBr)C(O)S(=O)(=O)C(O)C(C)CCBr
InChIInChI=1S/C10H20Br2O4S/c1-7(3-5-11)9(13)17(15,16)10(14)8(2)4-6-12/h7-10,13-14H,3-6H2,1-2H3
InChIKeyPKDAUGLWEVXPKH-UHFFFAOYSA-N
MW396.14 g/mol
LogP1.88
Rot. Bonds8

About 4-bromo-1-(4-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol

4-bromo-1-(4-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol (PubChem CID 54193459) has the molecular formula C10H20Br2O4S and a molecular weight of 396.14 g/mol. Its IUPAC name is 4-bromo-1-(4-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol.

Molecular Properties

Compound Name4-bromo-1-(4-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol
PubChem CID54193459
Molecular FormulaC10H20Br2O4S
Molecular Weight396.14 g/mol
Exact Mass393.94
IUPAC Name4-bromo-1-(4-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol
SMILESCC(CCBr)C(O)S(=O)(=O)C(O)C(C)CCBr
InChIInChI=1S/C10H20Br2O4S/c1-7(3-5-11)9(13)17(15,16)10(14)8(2)4-6-12/h7-10,13-14H,3-6H2,1-2H3
InChIKeyPKDAUGLWEVXPKH-UHFFFAOYSA-N
XLogP1.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.14
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol?
The IUPAC name of 4-bromo-1-(4-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol (CID 54193459) is 4-bromo-1-(4-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol.
What is the SMILES notation for 4-bromo-1-(4-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol?
The canonical SMILES for 4-bromo-1-(4-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol is CC(CCBr)C(O)S(=O)(=O)C(O)C(C)CCBr.
What is the InChIKey of 4-bromo-1-(4-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol?
The InChIKey is PKDAUGLWEVXPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20Br2O4S/c1-7(3-5-11)9(13)17(15,16)10(14)8(2)4-6-12/h7-10,13-14H,3-6H2,1-2H3.
What are the key properties of 4-bromo-1-(4-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol?
4-bromo-1-(4-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol has a molecular weight of 396.14 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-bromo-1-hydroxy-2-methylbutyl)sulfonyl-2-methylbutan-1-ol is sourced from PubChem (CID 54193459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).